Materials Data on NdNb4O12 by Materials Project

doi:10.17188/1748358

Title: Materials Data on NdNb4O12 by Materials Project

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Abstract

NdNb4O12 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Nd–O bond distances ranging from 2.49–3.10 Å. Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–29°. There are a spread of Nb–O bond distances ranging from 1.94–2.09 Å. There are five inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the second O site, O is bonded in a distorted T-shaped geometry to one Nd and two equivalent Nb atoms. In the third O site, O is bonded in a distorted T-shaped geometry to two equivalent Nd and two equivalent Nb atoms. In the fourth O site, O is bonded in a distorted T-shaped geometry to one Nd and two equivalent Nb atoms. In the fifth O site, O is bonded in a linear geometry to one Nd and two equivalent Nb atoms.

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-1220017

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; NdNb4O12; Nb-Nd-O

OSTI Identifier:: 1748358

DOI:: https://doi.org/10.17188/1748358

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                    The Materials Project. Materials Data on NdNb4O12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1748358.

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                    The Materials Project. Materials Data on NdNb4O12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1748358

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                    The Materials Project. 2020.  
"Materials Data on NdNb4O12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1748358.  https://www.osti.gov/servlets/purl/1748358. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1748358,

  title        = {Materials Data on NdNb4O12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NdNb4O12 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Nd–O bond distances ranging from 2.49–3.10 Å. Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–29°. There are a spread of Nb–O bond distances ranging from 1.94–2.09 Å. There are five inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the second O site, O is bonded in a distorted T-shaped geometry to one Nd and two equivalent Nb atoms. In the third O site, O is bonded in a distorted T-shaped geometry to two equivalent Nd and two equivalent Nb atoms. In the fourth O site, O is bonded in a distorted T-shaped geometry to one Nd and two equivalent Nb atoms. In the fifth O site, O is bonded in a linear geometry to one Nd and two equivalent Nb atoms.},

  doi          = {10.17188/1748358},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1748358

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